4-CHLORO-3-NITRO-BENZOIC ACID(5S,5AR,8AR,9R)-9-(4-METHOXY-PHENAZIN-2-YL)-8-OXO-5,5A,6,8,8A,9-HEXAHYDRO-FURO[3',4':6,7]NAPHTHO[2,3-D][1,3]DIOXOL-5-YL ESTER

/static/temp/default.svg Search structure
Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key ALSVTFPOQSYICE-ILMRHPAMSA-N
Smiles COc1cc(cc2nc3ccccc3nc12)[C@H]4[C@@H]5[C@H](COC5=O)[C@H](OC(=O)c6ccc(Cl)c(c6)[N+](=O)[O-])c7cc8OCOc8cc47
InChI
InChI=1S/C33H22ClN3O9/c1-42-27-10-16(8-23-30(27)36-22-5-3-2-4-21(22)35-23)28-17-11-25-26(45-14-44-25)12-18(17)31(19-13-43-33(39)29(19)28)46-32(38)15-6-7-20(34)24(9-15)37(40)41/h2-12,19,28-29,31H,13-14H2,1H3/t19-,28+,29-,31+/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C33H22ClN3O9
Molecular Weight 640.0
AlogP 5.98
Hydrogen Bond Acceptor 11.0
Number of Rotational Bond 6.0
Polar Surface Area 151.89
Molecular species NEUTRAL
Aromatic Rings 5.0
Heavy Atoms 46.0

Cross References

Resources Reference
ChEMBL CHEMBL2268877
PubChem 76323182
CONTENTS